Binding information for 5alu_ligand_1_1.mol2(FDBF06915)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 5alu_ligand_1_1.mol2 | 5alu | 0.77193 | -6.55 | C1(CCCC1)c1ccncn1 | 11 |
Structure and binding mode of 5alu_ligand_1_1.mol2(FDBF06915)
Important binding residues for 5alu_ligand_1_1.mol2(FDBF06915)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 5alu | VAL19 | -0.93 | -0.14 | -1.07 | -0.06 | -1.14 |
| 5alu | PHE20 | -1.10 | -0.22 | -1.32 | 0.45 | -0.88 |
| 5alu | PHE41 | -0.86 | 0.00 | -0.86 | 0.23 | -0.63 |
| 5alu | MET54 | -0.77 | 0.15 | -0.62 | -0.03 | -0.64 |
| 5alu | ILE186 | -1.17 | -0.14 | -1.31 | -0.08 | -1.39 |
